HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 5.845 | 8.758 | 23.865 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.958 | 8.654 | 22.046 | 90.00 | 90.00 | 90.00 | -834.018 eV | 1.79% | Download CIF |
| MACE-OFF | P212121 (19) | 5.699 | 8.688 | 23.365 | 90.00 | 90.00 | 90.00 | -93674.159 kJ/mol | 0.90% | Download CIF |
| UMA Best | P212121 (19) | 5.849 | 8.768 | 23.878 | 90.00 | 90.00 | 90.00 | -828.623 eV | 0.04% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.373 | 9.171 | 23.437 | 90.00 | 90.00 | 90.00 | -833.708 eV | 2.43% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.559 | 8.873 | 23.450 | 90.00 | 90.00 | 90.00 | -93674.158 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P212121 (19) | 5.520 | 9.335 | 23.887 | 90.00 | 90.00 | 90.00 | -828.300 eV | 2.04% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.